3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine

C17H22N4O2S — CID 120782034

IUPAC3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
SMILESCC1(C)CN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CCC1N
InChIInChI=1S/C17H22N4O2S/c1-17(2)11-20(7-6-15(17)18)9-13-10-24-16(19-13)12-4-3-5-14(8-12)21(22)23/h3-5,8,10,15H,6-7,9,11,18H2,1-2H3
InChIKeyNQNMDUFFCWATRZ-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.28
Rot. Bonds4

About 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine

3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine (PubChem CID 120782034) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
PubChem CID120782034
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
SMILESCC1(C)CN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CCC1N
InChIInChI=1S/C17H22N4O2S/c1-17(2)11-20(7-6-15(17)18)9-13-10-24-16(19-13)12-4-3-5-14(8-12)21(22)23/h3-5,8,10,15H,6-7,9,11,18H2,1-2H3
InChIKeyNQNMDUFFCWATRZ-UHFFFAOYSA-N
XLogP3.28
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782314
[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781008
1-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120775782
1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-5-one
CID 75439268
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
(2R,3R)-2-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124843
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
CID 120776131
3,3-dimethyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 120967325
N-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 120775766
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120815553

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine (CID 120782034) is 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine is CC1(C)CN(Cc2csc(-c3cccc([N+](=O)[O-])c3)n2)CCC1N.
What is the InChIKey of 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is NQNMDUFFCWATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2)11-20(7-6-15(17)18)9-13-10-24-16(19-13)12-4-3-5-14(8-12)21(22)23/h3-5,8,10,15H,6-7,9,11,18H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine?
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 346.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 120782034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).